Turbomole 6.5

A text-based interface to the Turbomole program package is provided for the performance of DFT and RI-DFT calculations.

Turbomole is used, if the following information is provided in the meta-config.json file under the "molecular dynamics" keyword:

"interface": {
  "type": "turbomole",
  "configure": {}

The input for running dscf and grad (or ridft and rdgrad) calculations with Turbomole have to be prepared with the define routine before the metaFALCON run is started in a new folder tm within the working directory:

mkdir tm
cd tm
define

The coords file is then automatically updated in every dynamics step.